Summary

IMPPAT Phytochemical identifier: IMPHY017686

Phytochemical name: Propyl isothiocyanate

Synonymous chemical names:
propyl-isothiocyanate

External chemical identifiers:
CID:69403, ChEMBL:CHEMBL2251726, ZINC:ZINC000001845905, SureChEMBL:SCHEMBL330716, MolPort-000-147-100

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Chemical structure information

SMILES:
CCCN=C=S

InChI:
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3

InChIKey:
KKASGUHLXWAKEZ-UHFFFAOYSA-N

DeepSMILES:
CCCN=C=S

Functional groups:
CN=C=S

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organosulfur compounds

ClassyFire Class: Isothiocyanates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Hydrocarbons

NP-Likeness score: 0.43

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Chemical structure download